Compound information
- Natural Products
- ZC2370793
- Molecular Formula
- C22H14O4
- Molecular Weight
- 342.089208928 g/mol
- Structure
-
- IUPAC Name
- 5-[3-(3,5-diformylphenyl)phenyl]benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C22H14O4/c23-11-15-4-16(12-24)7-21(6-15)19-2-1-3-20(10-19)22-8-17(13-25)5-18(9-22)14-26/h1-14H
- InChI Key
- OBMHTVTWYFFIJL-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C=O)cc(-c2cccc(-c3cc(C=O)cc(C=O)c3)c2)c1
- Source
- ZINC001848350018
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 4.285 |
| LogS | -5.499 | LogD | 2.643 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.003 |
| HIA | 0.957 | F20 % | 0.052 |
| F30 % | 0.099 | Caco-2 | -4.704 |
| MDCK | -6.073 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 63.59 |
| VD | 1.635 | Fu | 1.596 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.862 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.093 | CYP2B6 substrate | 0.332 |
| CYP2C19 inhibitor | 0.216 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.544 | CYP2C9 inhibitor | 0.514 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.279 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.781 | CYP3A4 substrate | 0.821 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.497 | CL | 3.298 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.93 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.898 | Skin Sensitization | 0.883 |
| Carcinogenicity | 0.189 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.791 | Respiratory Toxicity | 0.431 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.501 | IGC50 | 5.282 |
| LC50FM | 3.999 | LC50DM | 3.05 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.884 | NR-AR-LBD | 0.706 |
| NR-AhR | 0.003 | NR-Aromatase | 0.064 |
| NR-ER | 0.844 | NR-ER-LBD | 0.744 |
| NR-PPAR-gamma | 0.962 | SR-ARE | 0.813 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.071 |
| SR-MMP | 0.926 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.